5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene

C12H6F3N3 — CID 155670753

IUPAC5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene
SMILES[N-]=[N+]=Nc1cc(F)c(-c2cccc(F)c2)c(F)c1
InChIInChI=1S/C12H6F3N3/c13-8-3-1-2-7(4-8)12-10(14)5-9(17-18-16)6-11(12)15/h1-6H
InChIKeyYYXQPEHAHHHDHC-UHFFFAOYSA-N
MW249.20 g/mol
LogP4.71
Rot. Bonds2

About 5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene

5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene (PubChem CID 155670753) has the molecular formula C12H6F3N3 and a molecular weight of 249.20 g/mol. Its IUPAC name is 5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene.

Molecular Properties

Compound Name5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene
PubChem CID155670753
Molecular FormulaC12H6F3N3
Molecular Weight249.20 g/mol
Exact Mass249.05
IUPAC Name5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene
SMILES[N-]=[N+]=Nc1cc(F)c(-c2cccc(F)c2)c(F)c1
InChIInChI=1S/C12H6F3N3/c13-8-3-1-2-7(4-8)12-10(14)5-9(17-18-16)6-11(12)15/h1-6H
InChIKeyYYXQPEHAHHHDHC-UHFFFAOYSA-N
XLogP4.71
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene?
The IUPAC name of 5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene (CID 155670753) is 5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene.
What is the SMILES notation for 5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene?
The canonical SMILES for 5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene is [N-]=[N+]=Nc1cc(F)c(-c2cccc(F)c2)c(F)c1.
What is the InChIKey of 5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene?
The InChIKey is YYXQPEHAHHHDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3/c13-8-3-1-2-7(4-8)12-10(14)5-9(17-18-16)6-11(12)15/h1-6H.
What are the key properties of 5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene?
5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene has a molecular weight of 249.20 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-1,3-difluoro-2-(3-fluorophenyl)benzene is sourced from PubChem (CID 155670753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).